MMsINC Database Search


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MMsINC code: MMs02779498

Type: Neutral
Formula: C₂₁H₁₉Cl₂N₃O₃S

SMILES:

Clc1cc(ccc1)CN(S(=O)(=O)c1ccc(Cl)cc1)CC(=O)NCc1ncccc1

InChI:

InChI=1/C21H19Cl2N3O3S/c22-17-7-9-20(10-8-17)30(28,29)26(14-16-4-3-5-18(23)12-16)15-21(27)25-13-19-6-1-2-11-24-19/h1-12H,13-15H2,(H,25,27)

Drug Similarity | Similarity to PDB ligands


download 2D Mol File	download 3D Mol File Potential Energy Epot(MMFF94)=68.7074 kcal/mol

Physical Properties
Molecular Weight: 464.373 g/mol	logS: -5.37017	SlogP: 4.4285	Reactive groups: 0

Topological Properties
Globularity: 0.0752132	Sterimol/B1: 2.70883	Sterimol/B2: 5.03464	Sterimol/B3: 5.46872
Sterimol/B4: 10.7652	Sterimol/L: 17.0223

Surface and Volume Properties
Accessible surface: 702.64	Positive charged surface: 341.173	Negative charged surface: 361.467	Volume: 401.5
Hydrophobic surface: 604.102	Hydrophilic surface: 98.538

Pharmacophoric Properties
Hydrogen bond donors: 1	Hydrogen bond acceptors: 4	Acid groups: 0	Basic groups: 0
Chiral centers: 0

Drug- and Lead-like Properties
Lipinski's drug-like rule: 1	Violations of Lipinski's rule: 0	Oprea's lead like rule: 1

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Ions/Tautomers related molecules: no related molecules available.